标题: 求助，优化晶胞时，出现错误not been linked against the required library libint [打印本页] 作者Author: 魔卡少女晗 时间: 2022-3-29 09:58 标题: 求助，优化晶胞时，出现错误not been linked against the required library libint 本帖最后由 魔卡少女晗 于 2022-3-29 10:00 编辑
输出文件末尾是这样的：
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
KPOINTS| Number of kpoint groups 2
KPOINTS| Size of each kpoint group 18
KPOINTS| Number of kpoints per group 7
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ This CP2K executable has not been linked against the required *
* | library libint. *
* O/| *
* /| | *
* / \ libint_wrapper.F:598 *
*******************************************************************************
===== Routine Calling Stack =====
2 hfx_create
1 CP2K
输入文件：
#Generated by Multiwfn
&GLOBAL
PROJECT ox
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 15.68390000 0.00000000 0.00000000
B 0.00000000 19.66700000 0.00000000
C 0.00000000 0.00000000 6.45540000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
坐标
&END COORD
&KIND Ag
ELEMENT Ag
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Cl
ELEMENT Cl
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Al
ELEMENT Al
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME ox-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&KPOINTS
SCHEME MONKHORST-PACK 3 3 3
SYMMETRY F #If using symmetry to reduce the number of k-points
&END KPOINTS
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
# EPS_PGF_ORB 1E-8 #If seeing "Kohn Sham matrix not 100% occupied" when using HF, MP2 or hybrid functional, uncomment this
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75 #75% GGA exchange
SCALE_C 1.0 #100% GGA correlation
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1E-8 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 3.0740 #Cutoff radius for truncated 1/r potential
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF exchange
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&END XC
&MGRID
CUTOFF 400
REL_CUTOFF 55
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 3.0E-06 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&SMEAR
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac smearing in K
&END SMEAR
ADDED_MOS 30 #Number of virtual MOs to be solved
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&END DFT
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
直接用的原胞CIF文件生成的inp文件
算例可以正常启动，我自己的晶体就不行是因为什么呢，求各位大神指点。